[feature] control muffin-tin lapw radii from the main input file

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

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[feature] control muffin-tin lapw radii from the main input file #953

Closed toxa81 closed 9 months ago

toxa81 commented 9 months ago

For the LAPW project we need a mechanism to control muffin-tin radii using input file and not be limited by the speciec file only. Introduce atom_type_rmt key-value dictionary in the unit_cell section. Key is the speciec label.